3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

C13H12ClN7O3 — CID 18529853

IUPAC3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H11N7O3.ClH/c14-19-8-16-18-13(19)17-15-7-11-4-5-12(23-11)9-2-1-3-10(6-9)20(21)22;/h1-8H,14H2,(H,17,18);1H/b15-7+;
InChIKeyNMTWXZBDHUEMMZ-HAZZGOGXSA-N
MW349.74 g/mol
LogP2.03
Rot. Bonds5

About 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 18529853) has the molecular formula C13H12ClN7O3 and a molecular weight of 349.74 g/mol. Its IUPAC name is 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID18529853
Molecular FormulaC13H12ClN7O3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Name3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCl.Nn1cnnc1N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H11N7O3.ClH/c14-19-8-16-18-13(19)17-15-7-11-4-5-12(23-11)9-2-1-3-10(6-9)20(21)22;/h1-8H,14H2,(H,17,18);1H/b15-7+;
InChIKeyNMTWXZBDHUEMMZ-HAZZGOGXSA-N
XLogP2.03
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208899
5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 4770469
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-amine
CID 71966888
N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-amine
CID 7272693
3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 91962204
3-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6142995
4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine
CID 6244076
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine
CID 54586724
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 18529853) is 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is Cl.Nn1cnnc1N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is NMTWXZBDHUEMMZ-HAZZGOGXSA-N. The full InChI is InChI=1S/C13H11N7O3.ClH/c14-19-8-16-18-13(19)17-15-7-11-4-5-12(23-11)9-2-1-3-10(6-9)20(21)22;/h1-8H,14H2,(H,17,18);1H/b15-7+;.
What are the key properties of 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 349.74 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 18529853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).